N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

C14H8Cl2F7N3O — CID 19345385

IUPACN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8Cl2F7N3O/c15-8-2-1-7(9(16)5-8)6-26-4-3-10(25-26)24-11(27)12(17,18)13(19,20)14(21,22)23/h1-5H,6H2,(H,24,25,27)
InChIKeyBVAKGXJAXMDJHC-UHFFFAOYSA-N
MW438.13 g/mol
LogP5.01
Rot. Bonds5

About N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (PubChem CID 19345385) has the molecular formula C14H8Cl2F7N3O and a molecular weight of 438.13 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
PubChem CID19345385
Molecular FormulaC14H8Cl2F7N3O
Molecular Weight438.13 g/mol
Exact Mass436.99
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide
SMILESO=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H8Cl2F7N3O/c15-8-2-1-7(9(16)5-8)6-26-4-3-10(25-26)24-11(27)12(17,18)13(19,20)14(21,22)23/h1-5H,6H2,(H,24,25,27)
InChIKeyBVAKGXJAXMDJHC-UHFFFAOYSA-N
XLogP5.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.13
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 19345252
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-methylphenyl)urea
CID 17380831
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyridine-2-carboxamide
CID 35537616
2-[3-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19500207
2,3-dichloro-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347045
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397366
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19345356
4-bromo-N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19345307
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498642
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 19396848
2,6-dichloro-N-[1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 59547908

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide (CID 19345385) is N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is O=C(Nc1ccn(Cc2ccc(Cl)cc2Cl)n1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
The InChIKey is BVAKGXJAXMDJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2F7N3O/c15-8-2-1-7(9(16)5-8)6-26-4-3-10(25-26)24-11(27)12(17,18)13(19,20)14(21,22)23/h1-5H,6H2,(H,24,25,27).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide?
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide has a molecular weight of 438.13 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,2,3,3,4,4,4-heptafluorobutanamide is sourced from PubChem (CID 19345385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).